tert-butyl N-[(1R,2R)-5-bromo-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamate;ethyl (1R,2R)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate;methane

C32H45BrN2O8 — CID 158969893

About tert-butyl N-[(1R,2R)-5-bromo-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamate;ethyl (1R,2R)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate;methane

tert-butyl N-[(1R,2R)-5-bromo-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamate;ethyl (1R,2R)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate;methane (PubChem CID 158969893) has the molecular formula C32H45BrN2O8 and a molecular weight of 665.62 g/mol. Its IUPAC name is tert-butyl N-[(1R,2R)-5-bromo-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamate;ethyl (1R,2R)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate;methane.

Molecular Properties

• Compound Name: tert-butyl N-[(1R,2R)-5-bromo-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamate;ethyl (1R,2R)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate;methane
• PubChem CID: 158969893
• Molecular Formula: C32H45BrN2O8
• Molecular Weight: 665.62 g/mol
• Exact Mass: 664.24
• IUPAC Name: tert-butyl N-[(1R,2R)-5-bromo-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamate;ethyl (1R,2R)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate;methane
• SMILES: C.CC(C)(C)OC(=O)N[C@@H]1c2ccc(Br)cc2C[C@H]1O.CCOC(=O)c1ccc2c(c1)C[C@@H](O)[C@@H]2NC(=O)OC(C)(C)C
• InChI: InChI=1S/C17H23NO5.C14H18BrNO3.CH4/c1-5-22-15(20)10-6-7-12-11(8-10)9-13(19)14(12)18-16(21)23-17(2,3)4;1-14(2,3)19-13(18)16-12-10-5-4-9(15)6-8(10)7-11(12)17;/h6-8,13-14,19H,5,9H2,1-4H3,(H,18,21);4-6,11-12,17H,7H2,1-3H3,(H,16,18);1H4/t13-,14-;11-,12-;/m11./s1
• InChIKey: JNRCBUHUUJUSMD-CGZGNFDTSA-N
• XLogP: 5.91
• TPSA: 143.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.62
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2R)-5-bromo-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamate;ethyl (1R,2R)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate;methane?

The IUPAC name of tert-butyl N-[(1R,2R)-5-bromo-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamate;ethyl (1R,2R)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate;methane (CID 158969893) is tert-butyl N-[(1R,2R)-5-bromo-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamate;ethyl (1R,2R)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate;methane.

What is the SMILES notation for tert-butyl N-[(1R,2R)-5-bromo-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamate;ethyl (1R,2R)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate;methane?

The canonical SMILES for tert-butyl N-[(1R,2R)-5-bromo-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamate;ethyl (1R,2R)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate;methane is C.CC(C)(C)OC(=O)N[C@@H]1c2ccc(Br)cc2C[C@H]1O.CCOC(=O)c1ccc2c(c1)C[C@@H](O)[C@@H]2NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[(1R,2R)-5-bromo-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamate;ethyl (1R,2R)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate;methane?

The InChIKey is JNRCBUHUUJUSMD-CGZGNFDTSA-N. The full InChI is InChI=1S/C17H23NO5.C14H18BrNO3.CH4/c1-5-22-15(20)10-6-7-12-11(8-10)9-13(19)14(12)18-16(21)23-17(2,3)4;1-14(2,3)19-13(18)16-12-10-5-4-9(15)6-8(10)7-11(12)17;/h6-8,13-14,19H,5,9H2,1-4H3,(H,18,21);4-6,11-12,17H,7H2,1-3H3,(H,16,18);1H4/t13-,14-;11-,12-;/m11./s1.

What are the key properties of tert-butyl N-[(1R,2R)-5-bromo-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamate;ethyl (1R,2R)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate;methane?

tert-butyl N-[(1R,2R)-5-bromo-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamate;ethyl (1R,2R)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate;methane has a molecular weight of 665.62 g/mol, XLogP of 5.91, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1R,2R)-5-bromo-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamate;ethyl (1R,2R)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate;methane is sourced from PubChem (CID 158969893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).